FMO DATABASE

FMODB ID: 39N7L

Calculation Name: 5LOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LOI

Chain ID: A

ChEMBL ID:

UniProt ID: G2QDY6

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6201265.099431
FMO2-HF: Nuclear repulsion	6046789.027218
FMO2-HF: Total energy	-154476.072213
FMO2-MP2: Total energy	-154921.104362

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:374:PRO)

Summations of interaction energy for fragment #1(A:374:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.38	3.13	0.056	-1.069	-1.737	-0.002

Interaction energy analysis for fragmet #1(A:374:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.035

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	376	PHE	0	0.005	-0.010	3.820	-1.274	0.699	-0.027	-0.920	-1.026	-0.003
4	A	377	LEU	0	0.008	-0.008	4.130	-0.219	-0.014	-0.001	-0.018	-0.186	0.000
5	A	378	LYS	1	0.943	0.976	2.934	1.417	1.989	0.084	-0.131	-0.525	0.001
6	A	379	LEU	0	0.027	0.027	6.609	0.177	0.177	0.000	0.000	0.000	0.000
7	A	380	PHE	0	0.003	-0.026	9.015	0.153	0.153	0.000	0.000	0.000	0.000
8	A	381	LEU	0	-0.015	0.013	9.256	0.063	0.063	0.000	0.000	0.000	0.000
9	A	382	ASN	0	0.012	-0.018	10.642	0.082	0.082	0.000	0.000	0.000	0.000
10	A	383	HIS	0	-0.040	-0.011	12.615	0.074	0.074	0.000	0.000	0.000	0.000
11	A	384	THR	0	0.028	0.039	14.597	0.042	0.042	0.000	0.000	0.000	0.000
12	A	385	THR	0	-0.048	-0.011	16.652	0.016	0.016	0.000	0.000	0.000	0.000
13	A	386	MET	0	-0.040	-0.032	14.061	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	387	HIS	0	-0.044	-0.014	13.098	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	388	GLY	0	-0.010	-0.010	15.216	0.029	0.029	0.000	0.000	0.000	0.000
16	A	389	GLN	0	-0.043	-0.017	14.582	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	390	PRO	0	-0.002	-0.006	17.952	0.020	0.020	0.000	0.000	0.000	0.000
18	A	391	PRO	0	0.048	0.005	20.138	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	392	THR	0	0.002	0.021	19.707	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	393	PHE	0	0.019	0.011	18.970	0.021	0.021	0.000	0.000	0.000	0.000
21	A	394	ASP	-1	-0.833	-0.918	16.345	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	395	MET	0	-0.039	-0.033	14.009	0.008	0.008	0.000	0.000	0.000	0.000
23	A	396	PHE	0	0.046	0.012	17.035	0.020	0.020	0.000	0.000	0.000	0.000
24	A	397	SER	0	-0.017	-0.016	15.857	0.019	0.019	0.000	0.000	0.000	0.000
25	A	398	ARG	1	0.888	0.947	11.985	0.062	0.062	0.000	0.000	0.000	0.000
26	A	399	PHE	0	0.035	0.031	16.358	0.015	0.015	0.000	0.000	0.000	0.000
27	A	400	CYS	0	-0.006	0.001	18.839	0.014	0.014	0.000	0.000	0.000	0.000
28	A	401	PHE	0	0.039	0.024	21.758	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	402	PRO	0	-0.028	-0.019	24.477	0.008	0.008	0.000	0.000	0.000	0.000
30	A	403	SER	0	-0.063	-0.054	25.563	0.007	0.007	0.000	0.000	0.000	0.000
31	A	404	ASP	-1	-0.850	-0.911	25.241	0.075	0.075	0.000	0.000	0.000	0.000
32	A	405	PRO	0	-0.024	-0.011	21.394	0.002	0.002	0.000	0.000	0.000	0.000
33	A	406	GLU	-1	-0.966	-0.971	19.704	0.145	0.145	0.000	0.000	0.000	0.000
34	A	407	ARG	1	0.800	0.891	20.688	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	408	SER	0	0.036	0.006	18.873	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	409	LEU	0	0.047	0.035	20.961	0.001	0.001	0.000	0.000	0.000	0.000
37	A	410	ALA	0	0.005	-0.001	20.251	0.000	0.000	0.000	0.000	0.000	0.000
38	A	411	SER	0	-0.063	-0.039	21.468	0.004	0.004	0.000	0.000	0.000	0.000
39	A	412	ILE	0	0.025	0.005	23.098	0.000	0.000	0.000	0.000	0.000	0.000
40	A	413	VAL	0	0.039	0.013	25.582	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	414	LEU	0	-0.014	0.000	23.060	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	415	GLN	0	-0.052	-0.046	26.528	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	416	LYS	1	0.949	0.986	28.621	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	417	LEU	0	0.032	0.023	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	418	PRO	0	-0.063	-0.036	30.380	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	419	GLN	0	-0.072	-0.039	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	420	MET	0	-0.052	0.000	31.578	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	421	GLY	0	0.010	0.017	36.655	0.000	0.000	0.000	0.000	0.000	0.000
49	A	422	SER	0	-0.011	0.002	39.788	0.003	0.003	0.000	0.000	0.000	0.000
50	A	423	PRO	0	-0.041	-0.038	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	424	GLY	0	-0.028	-0.020	43.537	0.000	0.000	0.000	0.000	0.000	0.000
52	A	425	ASP	-1	-0.882	-0.921	44.053	0.001	0.001	0.000	0.000	0.000	0.000
53	A	426	PRO	0	-0.031	-0.026	40.635	0.001	0.001	0.000	0.000	0.000	0.000
54	A	427	THR	0	0.048	0.009	40.209	0.000	0.000	0.000	0.000	0.000	0.000
55	A	428	SER	0	0.052	0.037	41.552	0.000	0.000	0.000	0.000	0.000	0.000
56	A	429	LEU	0	-0.015	0.002	34.714	0.001	0.001	0.000	0.000	0.000	0.000
57	A	430	LEU	0	-0.047	-0.023	36.218	0.000	0.000	0.000	0.000	0.000	0.000
58	A	431	VAL	0	0.029	0.018	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	432	ASP	-1	-0.791	-0.894	37.163	0.008	0.008	0.000	0.000	0.000	0.000
60	A	433	PHE	0	-0.018	-0.023	28.915	0.001	0.001	0.000	0.000	0.000	0.000
61	A	434	ALA	0	0.017	0.002	33.615	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	435	ASP	-1	-0.832	-0.920	35.399	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	436	THR	0	-0.103	-0.059	31.933	0.002	0.002	0.000	0.000	0.000	0.000
64	A	437	LEU	0	-0.050	-0.025	29.381	0.000	0.000	0.000	0.000	0.000	0.000
65	A	438	ILE	0	0.013	-0.002	32.013	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	439	ASP	-1	-0.899	-0.939	34.405	0.006	0.006	0.000	0.000	0.000	0.000
67	A	440	LEU	0	-0.050	-0.030	27.756	0.001	0.001	0.000	0.000	0.000	0.000
68	A	441	TRP	0	0.006	0.000	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	442	HIS	0	0.033	0.009	31.778	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	443	GLN	0	-0.012	-0.007	30.102	0.000	0.000	0.000	0.000	0.000	0.000
71	A	444	CYS	0	-0.064	-0.035	28.264	0.001	0.001	0.000	0.000	0.000	0.000
72	A	445	LEU	0	-0.036	-0.014	30.267	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	446	SER	0	-0.085	-0.034	33.231	0.001	0.001	0.000	0.000	0.000	0.000
74	A	447	GLU	-1	-0.815	-0.894	28.971	0.023	0.023	0.000	0.000	0.000	0.000
75	A	448	ARG	1	0.880	0.937	29.742	0.000	0.000	0.000	0.000	0.000	0.000
76	A	449	TYR	0	0.011	0.022	20.531	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	450	TYR	0	0.014	-0.024	26.942	0.000	0.000	0.000	0.000	0.000	0.000
78	A	451	GLY	0	0.007	0.019	23.075	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	452	PRO	0	-0.030	-0.014	23.529	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	453	ILE	0	0.021	0.014	24.841	0.002	0.002	0.000	0.000	0.000	0.000
81	A	454	TYR	0	0.065	0.040	25.040	0.001	0.001	0.000	0.000	0.000	0.000
82	A	455	HIS	0	-0.025	-0.025	21.060	0.006	0.006	0.000	0.000	0.000	0.000
83	A	456	LEU	0	-0.009	0.006	26.098	0.002	0.002	0.000	0.000	0.000	0.000
84	A	457	VAL	0	0.039	0.019	28.893	0.002	0.002	0.000	0.000	0.000	0.000
85	A	458	SER	0	-0.002	-0.001	27.766	0.002	0.002	0.000	0.000	0.000	0.000
86	A	459	LEU	0	-0.009	-0.011	26.091	0.001	0.001	0.000	0.000	0.000	0.000
87	A	460	LEU	0	0.004	0.020	30.144	0.003	0.003	0.000	0.000	0.000	0.000
88	A	461	LEU	0	-0.002	0.005	32.673	0.001	0.001	0.000	0.000	0.000	0.000
89	A	462	TYR	0	-0.037	-0.009	28.673	0.000	0.000	0.000	0.000	0.000	0.000
90	A	463	THR	0	-0.056	-0.053	32.442	0.003	0.003	0.000	0.000	0.000	0.000
91	A	464	LEU	0	-0.021	-0.009	35.056	0.003	0.003	0.000	0.000	0.000	0.000
92	A	465	ASP	-1	-0.946	-0.981	36.959	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	466	LEU	0	-0.063	-0.007	36.101	0.001	0.001	0.000	0.000	0.000	0.000
94	A	467	ASN	0	-0.003	-0.025	38.769	0.000	0.000	0.000	0.000	0.000	0.000
95	A	468	ALA	0	0.061	0.045	41.819	0.002	0.002	0.000	0.000	0.000	0.000
96	A	469	VAL	0	-0.028	-0.026	42.872	0.001	0.001	0.000	0.000	0.000	0.000
97	A	470	GLU	-1	-0.958	-0.962	44.979	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	471	VAL	0	-0.047	-0.035	39.676	0.002	0.002	0.000	0.000	0.000	0.000
99	A	472	ALA	0	0.034	0.017	42.877	0.001	0.001	0.000	0.000	0.000	0.000
100	A	473	PRO	0	-0.010	-0.021	43.860	0.001	0.001	0.000	0.000	0.000	0.000
101	A	474	HIS	0	-0.036	-0.003	43.693	0.002	0.002	0.000	0.000	0.000	0.000
102	A	475	ILE	0	0.027	0.016	39.175	0.001	0.001	0.000	0.000	0.000	0.000
103	A	476	LEU	0	-0.033	-0.008	42.282	0.000	0.000	0.000	0.000	0.000	0.000
104	A	477	SER	0	0.008	0.001	44.152	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	478	SER	0	0.043	0.024	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	479	LEU	0	0.020	0.008	37.619	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	480	ILE	0	0.036	0.011	40.046	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	481	PRO	0	0.026	0.012	42.163	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	482	VAL	0	0.037	0.029	35.805	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	483	CYS	0	-0.005	0.022	37.818	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	484	ALA	0	0.032	0.031	38.909	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	485	THR	0	-0.040	-0.039	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	486	THR	0	0.002	-0.017	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	487	CYS	0	-0.027	-0.017	36.201	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	488	ARG	1	0.836	0.897	38.305	0.013	0.013	0.000	0.000	0.000	0.000
116	A	489	LEU	0	-0.039	-0.002	33.796	0.000	0.000	0.000	0.000	0.000	0.000
117	A	490	VAL	0	-0.009	0.000	34.349	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	491	ALA	0	0.026	0.003	37.109	0.000	0.000	0.000	0.000	0.000	0.000
119	A	492	LEU	0	-0.010	-0.001	40.733	0.001	0.001	0.000	0.000	0.000	0.000
120	A	493	PRO	0	0.005	-0.012	37.787	0.001	0.001	0.000	0.000	0.000	0.000
121	A	494	ARG	1	0.863	0.931	36.232	0.039	0.039	0.000	0.000	0.000	0.000
122	A	495	LEU	0	0.006	-0.003	41.467	0.000	0.000	0.000	0.000	0.000	0.000
123	A	496	ASN	0	-0.032	-0.018	43.517	0.002	0.002	0.000	0.000	0.000	0.000
124	A	497	SER	0	-0.053	-0.012	41.426	0.001	0.001	0.000	0.000	0.000	0.000
125	A	498	ALA	0	0.013	0.013	43.734	0.001	0.001	0.000	0.000	0.000	0.000
126	A	499	ASP	-1	-0.959	-1.006	43.629	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	500	GLY	0	0.025	0.020	42.708	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	501	ASP	-1	-0.826	-0.875	37.713	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	502	LEU	0	-0.001	-0.012	35.212	0.003	0.003	0.000	0.000	0.000	0.000
130	A	503	SER	0	-0.069	-0.059	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	504	GLY	0	-0.048	-0.017	35.042	0.002	0.002	0.000	0.000	0.000	0.000
132	A	505	HIS	0	0.011	0.002	36.458	0.004	0.004	0.000	0.000	0.000	0.000
133	A	506	PRO	0	-0.049	-0.023	36.129	0.002	0.002	0.000	0.000	0.000	0.000
134	A	507	ASP	-1	-0.881	-0.924	34.345	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	508	ALA	0	0.027	0.005	33.927	0.003	0.003	0.000	0.000	0.000	0.000
136	A	509	VAL	0	0.009	0.000	29.218	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	510	VAL	0	0.045	0.012	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	511	ARG	1	0.857	0.937	31.382	0.042	0.042	0.000	0.000	0.000	0.000
139	A	512	GLN	0	0.012	-0.005	25.271	0.000	0.000	0.000	0.000	0.000	0.000
140	A	513	LEU	0	-0.016	0.000	28.515	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	514	CYS	0	-0.007	-0.017	30.744	0.000	0.000	0.000	0.000	0.000	0.000
142	A	515	LEU	0	-0.046	-0.011	26.952	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	516	ASN	0	-0.052	-0.016	25.030	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	517	ILE	0	-0.017	0.001	27.277	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	518	ASP	-1	-0.793	-0.890	30.049	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	519	VAL	0	0.019	-0.003	32.044	0.004	0.004	0.000	0.000	0.000	0.000
147	A	520	THR	0	0.024	0.000	35.236	0.003	0.003	0.000	0.000	0.000	0.000
148	A	521	GLN	0	0.017	0.013	29.465	0.003	0.003	0.000	0.000	0.000	0.000
149	A	522	CYS	0	-0.037	-0.013	34.151	0.004	0.004	0.000	0.000	0.000	0.000
150	A	523	LEU	0	-0.019	-0.012	36.396	0.003	0.003	0.000	0.000	0.000	0.000
151	A	524	SER	0	-0.019	-0.020	36.875	0.001	0.001	0.000	0.000	0.000	0.000
152	A	525	VAL	0	0.023	0.009	35.270	0.002	0.002	0.000	0.000	0.000	0.000
153	A	526	LEU	0	-0.013	-0.006	38.389	0.003	0.003	0.000	0.000	0.000	0.000
154	A	527	TYR	0	-0.017	-0.014	41.741	0.002	0.002	0.000	0.000	0.000	0.000
155	A	528	LEU	0	0.000	0.007	38.349	0.001	0.001	0.000	0.000	0.000	0.000
156	A	529	ALA	0	0.038	0.017	41.753	0.002	0.002	0.000	0.000	0.000	0.000
157	A	530	ALA	0	-0.015	-0.002	43.357	0.002	0.002	0.000	0.000	0.000	0.000
158	A	531	SER	0	-0.046	-0.040	44.884	0.001	0.001	0.000	0.000	0.000	0.000
159	A	532	GLY	0	-0.015	0.001	45.523	0.001	0.001	0.000	0.000	0.000	0.000
160	A	533	CYS	0	-0.046	-0.027	46.483	0.002	0.002	0.000	0.000	0.000	0.000
161	A	534	LEU	0	-0.033	0.002	49.181	0.001	0.001	0.000	0.000	0.000	0.000
162	A	535	PRO	0	-0.023	-0.017	51.617	0.000	0.000	0.000	0.000	0.000	0.000
163	A	536	GLN	0	0.008	0.005	50.937	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	537	PRO	0	-0.024	-0.018	54.937	0.001	0.001	0.000	0.000	0.000	0.000
165	A	538	LEU	0	-0.017	0.004	54.522	0.001	0.001	0.000	0.000	0.000	0.000
166	A	547	PRO	0	-0.034	-0.044	62.146	0.000	0.000	0.000	0.000	0.000	0.000
167	A	548	GLN	0	-0.005	0.009	55.384	0.000	0.000	0.000	0.000	0.000	0.000
168	A	549	ASP	-1	-0.816	-0.882	56.116	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	550	THR	0	-0.005	-0.008	55.542	0.000	0.000	0.000	0.000	0.000	0.000
170	A	551	PRO	0	0.156	0.060	50.187	0.000	0.000	0.000	0.000	0.000	0.000
171	A	552	GLN	0	-0.049	-0.021	50.908	0.000	0.000	0.000	0.000	0.000	0.000
172	A	553	LEU	0	-0.045	-0.030	52.398	0.000	0.000	0.000	0.000	0.000	0.000
173	A	554	GLU	-1	-0.926	-0.961	51.027	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	555	PHE	0	0.028	0.007	44.818	0.000	0.000	0.000	0.000	0.000	0.000
175	A	556	TRP	0	-0.021	-0.034	49.128	0.000	0.000	0.000	0.000	0.000	0.000
176	A	557	LYS	1	0.840	0.913	51.778	0.006	0.006	0.000	0.000	0.000	0.000
177	A	558	THR	0	-0.046	-0.009	47.424	0.001	0.001	0.000	0.000	0.000	0.000
178	A	559	MET	0	-0.024	0.028	44.823	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	560	GLU	-1	-0.807	-0.899	47.160	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	561	LEU	0	0.042	-0.001	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	562	ASP	-1	-0.869	-0.939	50.207	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	563	PHE	0	-0.031	-0.006	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	564	VAL	0	0.032	0.018	46.818	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	565	LEU	0	0.012	-0.003	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	566	THR	0	-0.082	-0.053	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	567	MET	0	-0.004	-0.002	40.944	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	568	LEU	0	-0.008	-0.007	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	569	SER	0	0.000	0.009	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	570	PRO	0	0.006	-0.013	46.595	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	571	LYS	1	0.771	0.881	44.577	0.023	0.023	0.000	0.000	0.000	0.000
191	A	572	ASN	0	-0.013	0.009	41.801	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	573	PRO	0	0.024	0.010	38.246	0.000	0.000	0.000	0.000	0.000	0.000
193	A	574	GLU	-1	-0.776	-0.869	41.252	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	575	GLU	-1	-0.919	-0.953	36.435	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	576	ASP	-1	-0.722	-0.859	38.413	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	577	TRP	0	-0.044	-0.009	41.044	0.002	0.002	0.000	0.000	0.000	0.000
197	A	578	SER	0	-0.004	-0.027	43.927	0.002	0.002	0.000	0.000	0.000	0.000
198	A	579	ALA	0	0.007	0.017	41.276	0.001	0.001	0.000	0.000	0.000	0.000
199	A	580	MET	0	0.003	0.010	43.402	0.002	0.002	0.000	0.000	0.000	0.000
200	A	581	MET	0	-0.015	-0.004	45.773	0.002	0.002	0.000	0.000	0.000	0.000
201	A	582	ILE	0	-0.056	-0.021	44.910	0.001	0.001	0.000	0.000	0.000	0.000
202	A	583	LEU	0	0.025	0.021	44.256	0.001	0.001	0.000	0.000	0.000	0.000
203	A	584	LEU	0	0.016	0.005	47.288	0.002	0.002	0.000	0.000	0.000	0.000
204	A	585	ARG	1	0.848	0.932	49.706	0.027	0.027	0.000	0.000	0.000	0.000
205	A	586	THR	0	-0.016	-0.011	48.311	0.001	0.001	0.000	0.000	0.000	0.000
206	A	587	SER	0	-0.041	-0.011	51.544	0.001	0.001	0.000	0.000	0.000	0.000
207	A	588	VAL	0	0.012	0.004	53.643	0.001	0.001	0.000	0.000	0.000	0.000
208	A	589	ALA	0	0.027	0.033	57.036	0.000	0.000	0.000	0.000	0.000	0.000
209	A	590	PRO	0	-0.050	-0.038	58.654	0.000	0.000	0.000	0.000	0.000	0.000
210	A	591	HIS	0	-0.047	-0.036	61.721	0.000	0.000	0.000	0.000	0.000	0.000
211	A	592	SER	0	0.006	-0.004	58.666	0.001	0.001	0.000	0.000	0.000	0.000
212	A	593	ILE	0	-0.015	0.018	57.716	0.000	0.000	0.000	0.000	0.000	0.000
213	A	594	GLY	0	0.033	0.008	54.293	0.000	0.000	0.000	0.000	0.000	0.000
214	A	595	PRO	0	-0.016	-0.005	51.860	0.000	0.000	0.000	0.000	0.000	0.000
215	A	596	ILE	0	-0.025	-0.024	53.912	0.000	0.000	0.000	0.000	0.000	0.000
216	A	597	PRO	0	-0.029	-0.019	55.281	0.000	0.000	0.000	0.000	0.000	0.000
217	A	598	SER	0	0.029	0.017	54.336	0.000	0.000	0.000	0.000	0.000	0.000
218	A	599	SER	0	-0.007	0.001	56.840	0.000	0.000	0.000	0.000	0.000	0.000
219	A	600	ALA	0	-0.038	-0.016	59.532	0.000	0.000	0.000	0.000	0.000	0.000
220	A	601	THR	0	-0.049	-0.037	61.424	0.000	0.000	0.000	0.000	0.000	0.000
221	A	602	ASN	0	0.048	0.009	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	603	SER	0	-0.016	0.009	61.560	0.000	0.000	0.000	0.000	0.000	0.000
223	A	604	THR	0	0.057	0.043	62.329	0.000	0.000	0.000	0.000	0.000	0.000
224	A	605	ASN	0	-0.038	-0.025	64.632	0.000	0.000	0.000	0.000	0.000	0.000
225	A	606	ARG	1	1.051	1.020	66.190	0.004	0.004	0.000	0.000	0.000	0.000
226	A	607	ARG	1	0.968	0.988	67.699	0.004	0.004	0.000	0.000	0.000	0.000
227	A	608	SER	0	-0.030	-0.030	65.301	0.000	0.000	0.000	0.000	0.000	0.000
228	A	609	GLU	-1	-0.797	-0.901	62.045	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	610	ALA	0	-0.004	0.005	63.968	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	611	LYS	1	0.946	0.964	65.897	0.006	0.006	0.000	0.000	0.000	0.000
231	A	612	ASN	0	-0.030	-0.005	60.892	0.000	0.000	0.000	0.000	0.000	0.000
232	A	613	ALA	0	0.049	0.024	61.251	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	614	ASP	-1	-0.908	-0.945	62.302	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	615	ALA	0	0.013	0.005	62.402	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	616	VAL	0	-0.016	-0.004	56.858	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	617	ALA	0	0.015	0.014	59.041	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	618	ALA	0	0.036	0.018	60.764	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	619	THR	0	-0.033	-0.027	57.260	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	620	LEU	0	-0.003	0.001	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	621	ILE	0	0.014	0.014	57.206	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	622	ASP	-1	-0.812	-0.859	59.741	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	623	CYS	0	-0.026	-0.011	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	624	VAL	0	0.030	0.014	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	625	SER	0	-0.032	-0.041	55.875	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	626	SER	0	-0.053	-0.033	56.134	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	627	PHE	0	0.057	0.021	51.339	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	628	LEU	0	-0.019	-0.011	55.366	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	629	CYS	0	-0.073	-0.032	57.452	0.000	0.000	0.000	0.000	0.000	0.000
249	A	630	GLU	-1	-0.979	-0.978	55.917	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	631	PRO	0	-0.004	0.010	51.877	0.000	0.000	0.000	0.000	0.000	0.000
251	A	632	PRO	0	0.026	0.003	48.220	0.000	0.000	0.000	0.000	0.000	0.000
252	A	633	LYS	1	0.999	0.996	47.913	0.027	0.027	0.000	0.000	0.000	0.000
253	A	634	TRP	0	-0.009	0.007	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	635	ALA	0	-0.023	0.004	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	636	THR	0	0.019	0.001	47.876	0.001	0.001	0.000	0.000	0.000	0.000
256	A	637	PRO	0	0.031	0.015	49.948	0.000	0.000	0.000	0.000	0.000	0.000
257	A	638	ARG	1	0.822	0.891	52.804	0.030	0.030	0.000	0.000	0.000	0.000
258	A	639	SER	0	-0.028	-0.011	47.918	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	640	ALA	0	0.086	0.035	48.794	0.001	0.001	0.000	0.000	0.000	0.000
260	A	641	LYS	1	0.829	0.880	42.439	0.048	0.048	0.000	0.000	0.000	0.000
261	A	642	GLU	-1	-0.800	-0.885	48.532	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	643	ILE	0	0.000	0.003	51.720	0.001	0.001	0.000	0.000	0.000	0.000
263	A	644	ALA	0	0.013	0.006	48.761	0.001	0.001	0.000	0.000	0.000	0.000
264	A	645	ALA	0	0.013	0.013	49.561	0.001	0.001	0.000	0.000	0.000	0.000
265	A	646	ARG	1	0.808	0.887	50.913	0.026	0.026	0.000	0.000	0.000	0.000
266	A	647	LEU	0	-0.006	0.008	52.558	0.001	0.001	0.000	0.000	0.000	0.000
267	A	648	ALA	0	-0.016	-0.006	50.023	0.001	0.001	0.000	0.000	0.000	0.000
268	A	649	ALA	0	0.038	-0.001	52.024	0.001	0.001	0.000	0.000	0.000	0.000
269	A	650	LEU	0	-0.003	0.004	54.300	0.001	0.001	0.000	0.000	0.000	0.000
270	A	651	ARG	1	0.868	0.912	52.233	0.028	0.028	0.000	0.000	0.000	0.000
271	A	652	THR	0	-0.003	0.004	51.952	0.000	0.000	0.000	0.000	0.000	0.000
272	A	653	LEU	0	0.010	0.019	54.798	0.001	0.001	0.000	0.000	0.000	0.000
273	A	654	MET	0	-0.027	-0.014	58.162	0.001	0.001	0.000	0.000	0.000	0.000
274	A	655	ALA	0	0.016	0.009	55.142	0.001	0.001	0.000	0.000	0.000	0.000
275	A	656	PHE	0	-0.002	-0.001	55.032	0.001	0.001	0.000	0.000	0.000	0.000
276	A	657	ALA	0	-0.024	-0.016	59.229	0.001	0.001	0.000	0.000	0.000	0.000
277	A	658	THR	0	-0.030	-0.020	58.778	0.001	0.001	0.000	0.000	0.000	0.000
278	A	659	GLY	0	0.001	0.014	61.537	0.001	0.001	0.000	0.000	0.000	0.000
279	A	660	HIS	0	0.051	0.006	62.932	0.000	0.000	0.000	0.000	0.000	0.000
280	A	661	PHE	0	0.015	0.015	62.053	0.000	0.000	0.000	0.000	0.000	0.000
281	A	662	GLY	0	0.063	0.029	62.153	0.000	0.000	0.000	0.000	0.000	0.000
282	A	663	ALA	0	0.011	0.013	63.070	0.000	0.000	0.000	0.000	0.000	0.000
283	A	664	ARG	1	0.716	0.809	65.592	0.010	0.010	0.000	0.000	0.000	0.000
284	A	665	GLN	0	-0.021	-0.016	64.131	0.000	0.000	0.000	0.000	0.000	0.000
285	A	666	ILE	0	-0.035	-0.026	61.173	0.000	0.000	0.000	0.000	0.000	0.000
286	A	667	ALA	0	-0.069	-0.037	65.282	0.000	0.000	0.000	0.000	0.000	0.000
287	A	668	GLU	-1	-0.843	-0.918	68.861	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	669	SER	0	-0.070	-0.013	65.075	0.000	0.000	0.000	0.000	0.000	0.000
289	A	670	ASP	-1	-0.893	-0.945	66.784	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	671	VAL	0	-0.046	-0.027	63.217	0.000	0.000	0.000	0.000	0.000	0.000
291	A	672	ALA	0	0.002	-0.002	63.400	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	673	ILE	0	0.071	0.040	64.372	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	674	PRO	0	0.009	0.006	67.027	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	675	ARG	1	0.787	0.885	60.817	0.016	0.016	0.000	0.000	0.000	0.000
295	A	676	LEU	0	0.038	0.016	62.180	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	677	VAL	0	0.022	-0.001	64.125	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	678	THR	0	-0.043	-0.041	63.809	0.000	0.000	0.000	0.000	0.000	0.000
298	A	679	VAL	0	-0.010	-0.001	59.224	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	680	LEU	0	-0.008	0.011	62.575	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	681	CYS	0	-0.040	-0.031	64.795	0.000	0.000	0.000	0.000	0.000	0.000
301	A	682	TRP	0	-0.045	-0.014	56.482	0.000	0.000	0.000	0.000	0.000	0.000
302	A	683	ALA	0	0.024	0.001	60.751	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	684	LEU	0	0.029	0.016	61.926	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	685	ASP	-1	-0.761	-0.861	65.153	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	686	ARG	1	0.760	0.885	56.315	0.027	0.027	0.000	0.000	0.000	0.000
306	A	687	LEU	0	-0.002	0.007	61.290	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	688	TYR	0	-0.113	-0.086	62.763	0.000	0.000	0.000	0.000	0.000	0.000
308	A	689	ASP	-1	-0.817	-0.874	59.465	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	690	SER	0	-0.045	-0.022	61.962	0.000	0.000	0.000	0.000	0.000	0.000
310	A	691	ASP	-1	-0.929	-0.961	56.930	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	692	LEU	0	0.009	0.008	56.883	0.000	0.000	0.000	0.000	0.000	0.000
312	A	693	PRO	0	-0.026	-0.010	52.335	0.000	0.000	0.000	0.000	0.000	0.000
313	A	747	PRO	0	0.003	-0.020	45.677	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	748	ASP	-1	-0.899	-0.930	48.421	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	749	SER	0	0.014	-0.007	51.961	0.001	0.001	0.000	0.000	0.000	0.000
316	A	750	MET	0	0.088	0.040	53.693	0.001	0.001	0.000	0.000	0.000	0.000
317	A	751	SER	0	0.010	0.006	53.573	0.001	0.001	0.000	0.000	0.000	0.000
318	A	752	LEU	0	-0.019	-0.016	50.444	0.001	0.001	0.000	0.000	0.000	0.000
319	A	753	LEU	0	0.026	0.011	55.015	0.001	0.001	0.000	0.000	0.000	0.000
320	A	754	HIS	0	0.046	0.024	58.245	0.001	0.001	0.000	0.000	0.000	0.000
321	A	755	GLN	0	-0.002	0.006	53.186	0.001	0.001	0.000	0.000	0.000	0.000
322	A	756	ILE	0	-0.038	-0.022	55.928	0.001	0.001	0.000	0.000	0.000	0.000
323	A	757	ILE	0	0.014	0.013	59.309	0.001	0.001	0.000	0.000	0.000	0.000
324	A	758	ALA	0	0.047	0.048	61.612	0.001	0.001	0.000	0.000	0.000	0.000
325	A	759	GLN	0	0.028	0.011	56.913	0.000	0.000	0.000	0.000	0.000	0.000
326	A	760	GLY	0	0.061	0.024	61.592	0.001	0.001	0.000	0.000	0.000	0.000
327	A	761	THR	0	-0.014	-0.024	63.007	0.001	0.001	0.000	0.000	0.000	0.000
328	A	762	ARG	1	0.782	0.870	63.844	0.018	0.018	0.000	0.000	0.000	0.000
329	A	763	LEU	0	-0.014	-0.009	61.597	0.001	0.001	0.000	0.000	0.000	0.000
330	A	764	LEU	0	0.038	0.012	65.062	0.001	0.001	0.000	0.000	0.000	0.000
331	A	765	HIS	1	0.875	0.933	67.899	0.015	0.015	0.000	0.000	0.000	0.000
332	A	766	PHE	0	-0.077	-0.013	66.002	0.001	0.001	0.000	0.000	0.000	0.000
333	A	767	LEU	0	-0.001	-0.002	65.554	0.001	0.001	0.000	0.000	0.000	0.000
334	A	768	VAL	0	0.007	0.008	69.710	0.001	0.001	0.000	0.000	0.000	0.000
335	A	769	THR	0	-0.055	-0.052	72.576	0.000	0.000	0.000	0.000	0.000	0.000
336	A	770	ASP	-1	-0.804	-0.883	71.699	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	771	HIS	0	-0.057	-0.056	73.631	0.001	0.001	0.000	0.000	0.000	0.000
338	A	772	ARG	1	0.845	0.931	70.703	0.010	0.010	0.000	0.000	0.000	0.000
339	A	773	THR	0	0.025	-0.004	69.219	0.000	0.000	0.000	0.000	0.000	0.000
340	A	774	SER	0	-0.021	0.022	72.675	0.000	0.000	0.000	0.000	0.000	0.000
341	A	775	ASP	-1	-0.875	-0.926	75.521	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	776	ALA	0	0.003	0.007	72.997	0.000	0.000	0.000	0.000	0.000	0.000
343	A	777	ALA	0	0.043	0.010	71.259	0.000	0.000	0.000	0.000	0.000	0.000
344	A	778	ASN	0	-0.025	-0.024	72.973	0.000	0.000	0.000	0.000	0.000	0.000
345	A	779	ILE	0	-0.020	0.024	76.029	0.000	0.000	0.000	0.000	0.000	0.000
346	A	780	SER	0	-0.012	-0.016	74.851	0.000	0.000	0.000	0.000	0.000	0.000
347	A	781	THR	0	0.022	0.014	75.875	0.000	0.000	0.000	0.000	0.000	0.000
348	A	782	LYS	1	0.874	0.932	74.202	0.012	0.012	0.000	0.000	0.000	0.000
349	A	783	LEU	0	-0.004	0.004	70.649	0.000	0.000	0.000	0.000	0.000	0.000
350	A	784	ALA	0	0.003	0.001	71.468	0.000	0.000	0.000	0.000	0.000	0.000
351	A	785	ALA	0	0.011	0.011	68.798	0.000	0.000	0.000	0.000	0.000	0.000
352	A	786	SER	0	0.013	0.005	65.703	0.000	0.000	0.000	0.000	0.000	0.000
353	A	787	HIS	0	-0.028	-0.011	67.916	0.000	0.000	0.000	0.000	0.000	0.000
354	A	788	GLY	0	0.045	0.001	69.752	0.000	0.000	0.000	0.000	0.000	0.000
355	A	789	GLY	0	-0.019	0.002	72.416	0.000	0.000	0.000	0.000	0.000	0.000
356	A	790	SER	0	0.057	-0.004	73.527	0.000	0.000	0.000	0.000	0.000	0.000
357	A	791	GLN	0	0.007	0.018	75.910	0.000	0.000	0.000	0.000	0.000	0.000
358	A	792	ARG	1	0.851	0.913	67.330	0.018	0.018	0.000	0.000	0.000	0.000
359	A	793	TYR	0	0.060	0.037	71.415	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	794	PHE	0	0.043	0.027	72.867	0.000	0.000	0.000	0.000	0.000	0.000
361	A	795	LEU	0	-0.006	-0.009	74.344	0.000	0.000	0.000	0.000	0.000	0.000
362	A	796	THR	0	-0.052	-0.033	69.524	0.000	0.000	0.000	0.000	0.000	0.000
363	A	797	LEU	0	0.032	0.024	71.520	0.000	0.000	0.000	0.000	0.000	0.000
364	A	798	ALA	0	0.005	0.005	73.342	0.000	0.000	0.000	0.000	0.000	0.000
365	A	799	ARG	1	0.808	0.883	69.282	0.018	0.018	0.000	0.000	0.000	0.000
366	A	800	LEU	0	-0.010	-0.006	67.379	0.000	0.000	0.000	0.000	0.000	0.000
367	A	801	ASN	0	-0.029	-0.019	71.347	0.000	0.000	0.000	0.000	0.000	0.000
368	A	802	PHE	0	-0.046	-0.023	74.634	0.000	0.000	0.000	0.000	0.000	0.000
369	A	803	ALA	0	0.020	0.002	70.463	0.000	0.000	0.000	0.000	0.000	0.000
370	A	804	GLU	-1	-0.952	-0.983	71.791	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	805	GLU	-1	-0.973	-0.973	73.917	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	806	ASP	-1	-0.843	-0.895	70.458	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	807	LEU	0	0.041	0.018	69.466	0.000	0.000	0.000	0.000	0.000	0.000
374	A	808	VAL	0	-0.038	-0.033	65.221	0.000	0.000	0.000	0.000	0.000	0.000
375	A	809	LEU	0	-0.067	-0.033	65.758	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	810	GLU	-1	-0.923	-0.941	67.995	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	811	ALA	0	-0.067	-0.034	64.966	0.000	0.000	0.000	0.000	0.000	0.000
378	A	812	GLY	0	-0.035	-0.023	63.366	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	813	ILE	0	-0.090	-0.038	64.164	0.000	0.000	0.000	0.000	0.000	0.000
380	A	814	ASP	-1	-0.869	-0.938	63.669	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	815	ALA	0	0.045	0.012	66.562	0.000	0.000	0.000	0.000	0.000	0.000
382	A	816	GLU	-1	-0.758	-0.848	67.380	-0.017	-0.017	0.000	0.000	0.000	0.000
383	A	817	THR	0	-0.046	-0.026	65.671	0.001	0.001	0.000	0.000	0.000	0.000
384	A	818	VAL	0	0.016	0.022	68.597	0.000	0.000	0.000	0.000	0.000	0.000
385	A	819	GLU	-1	-0.934	-0.954	71.844	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	820	LEU	0	-0.033	-0.030	68.414	0.001	0.001	0.000	0.000	0.000	0.000
387	A	821	ALA	0	0.003	-0.011	71.024	0.000	0.000	0.000	0.000	0.000	0.000
388	A	822	HIS	0	0.011	0.014	72.796	0.000	0.000	0.000	0.000	0.000	0.000
389	A	823	GLU	-1	-0.829	-0.896	75.454	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	824	LEU	0	-0.060	-0.038	71.609	0.000	0.000	0.000	0.000	0.000	0.000
391	A	825	LEU	0	-0.012	-0.014	75.536	0.000	0.000	0.000	0.000	0.000	0.000
392	A	826	GLU	-1	-0.951	-0.964	77.619	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	827	LEU	0	-0.022	-0.017	77.127	0.000	0.000	0.000	0.000	0.000	0.000
394	A	828	ALA	0	-0.058	-0.018	77.097	0.000	0.000	0.000	0.000	0.000	0.000
395	A	829	VAL	0	-0.077	-0.031	79.192	0.000	0.000	0.000	0.000	0.000	0.000
396	A	830	THR	0	-0.029	-0.029	82.451	0.000	0.000	0.000	0.000	0.000	0.000
397	A	831	PRO	0	-0.018	0.015	82.488	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:374:PRO)